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Charge transfer excitations with range separated functionals using improved virtual orbitals

: Würdemann, R.; Walter, M.

Volltext ()

Journal of chemical theory and computation : JCTC 14 (2018), Nr.7, S.3667-3676
ISSN: 1549-9618
ISSN: 1549-9626
Deutsche Forschungsgemeinschaft DFG
INST 39/963-1 FUGG
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
Huzinaga's virtual orbitals; canonical Fock operator; Slater function

We present an implementation of range separated functionals utilizing the Slater function on grids in real space in the projector augmented waves method. The screened Poisson equation is solved to evaluate the necessary screened exchange integrals on Cartesian grids. The implementation is verified against existing literature and applied to the description of charge transfer excitations. We find very slow convergence for calculations within linear response time-dependent density functional theory and unoccupied orbitals of the canonical Fock operator. Convergence can be severely improved by using Huzinaga's virtual orbitals instead. This combination furthermore enables an accurate determination of long-range charge transfer excitations by means of ground-state calculations.